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52663-81-7 molecular structure
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4-(2-{[(2S)-4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)benzene-1,2-diol

ChemBase ID: 120171
Molecular Formular: C18H23NO3
Molecular Mass: 301.38012
Monoisotopic Mass: 301.1677936
SMILES and InChIs

SMILES:
c1(c(ccc(c1)CCN[C@@H](CCc1ccc(cc1)O)C)O)O
Canonical SMILES:
C[C@H](CCc1ccc(cc1)O)NCCc1ccc(c(c1)O)O
InChI:
InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3
InChIKey:
JRWZLRBJNMZMFE-UHFFFAOYSA-N

Cite this record

CBID:120171 http://www.chembase.cn/molecule-120171.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2-{[(2S)-4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)benzene-1,2-diol
IUPAC Traditional name
4-(2-{[(2S)-4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)benzene-1,2-diol
(S)-dobutamine
Synonyms
(S)-4-(2-((4-(4-hydroxyphenyl)butan-2-yl)amino)ethyl)benzene-1,2-diol
Dobutrex
Inofrex
Dobutamine hydrochloride
CAS Number
52663-81-7
PubChem SID
162214524
PubChem CID
688441

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 688441 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.141794  H Acceptors
H Donor LogD (pH = 5.5) 0.55885684 
LogD (pH = 7.4) 1.1584939  Log P 2.6162553 
Molar Refractivity 88.3911 cm3 Polarizability 34.158314 Å3
Polar Surface Area 72.72 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Mechanism of Action
Stimulation of beta1 receptors of the sympathetic nervous system expand Show data source
Application(s)
Sympathomimetic drug expand Show data source
Used in the treatment of heart failure and cardiogenic shock expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Tuttle RR, Mills J (January 1975). "Dobutamine: development of a new catecholamine to selectively increase cardiac contractility". Circ Res 36 (1): 185?6. PMID 234805.
  • • Rang HP, Dale MM, Ritter JM, Flower RJ. Rang and Dale's Pharmacology.
  • • Shen, Howard (2008). Illustrated Pharmacology Memory Cards: PharMnemonics. Minireview. p. 6. ISBN 1-59541-101-1.
  • • Parker K, Brunton L, Goodman LS, Blumenthal D, Buxton I (2008). Goodman & Gilman's manual of pharmacology and therapeutics. McGraw-Hill Medical. pp. 159. ISBN 0-07-144343-6.
  • • Tibayan FA, Chesnutt AN, Folkesson HG, Eandi J, Matthay MA (1997). "Dobutamine increases alveolar liquid clearance in ventilated rats by beta-2 receptor stimulation".
  • • Am. J. Respir. Crit. Care Med. 156 (2 Pt 1): 438?4. PMID 9279221
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PATENTS

PATENTS

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INTERNET

INTERNET

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